%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
N 1.06230649 2.11939983 0.00903341
H 0.76210235 2.69398617 0.79703575
H 0.87670306 2.64482656 -0.84578276
H 2.07472613 2.0138344 0.0828495
Ru 0.042166 0.10152727 -0.00229541
S -1.03534823 -2.01528885 -0.00932392
S -1.9526737 1.10780536 -0.15542107
S 0.97154777 -0.21689944 1.99290973
S 1.22189265 -0.30903799 -1.84733469
H 0.05633699 -2.81788126 -0.03315389
H -1.62030601 2.42940263 -0.14993577
H 0.48283485 -1.43536454 2.34557693
H 0.79092365 -1.54643711 -2.20665779

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-31+g*
****
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd
*******************

-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd


